@MOLECULE HT2LIG000006 57 61 1 SMALL USER_CHARGES @ATOM 1 C1 0.4304 1.3507 0.2448 C.3 1 UNK 0.0000 2 O2 0.3860 2.1207 1.4374 O.3 1 UNK 0.0000 3 C3 0.5096 1.4555 2.6407 C.ar 1 UNK 0.0000 4 C4 0.7038 0.0600 2.7682 C.ar 1 UNK 0.0000 5 C5 0.8075 -0.5394 4.0410 C.ar 1 UNK 0.0000 6 C6 0.7124 0.2692 5.1965 C.ar 1 UNK 0.0000 7 C7 0.5417 1.6702 5.0914 C.ar 1 UNK 0.0000 8 O8 0.4684 2.5186 6.1775 O.3 1 UNK 0.0000 9 C9 0.7217 1.9873 7.4684 C.3 1 UNK 0.0000 10 C10 0.4353 2.2426 3.8057 C.ar 1 UNK 0.0000 11 O11 0.2574 3.5853 3.6510 O.3 1 UNK 0.0000 12 C12 0.9995 -2.0560 4.1433 C.3 1 UNK 0.0000 13 C13 2.4547 -2.5164 4.3438 C.3 1 UNK 0.0000 14 C14 2.9342 -2.3328 5.7635 C.3 1 UNK 0.0000 15 C15 4.4556 -2.4341 5.6198 C.3 1 UNK 0.0000 16 O16 4.6748 -1.8548 4.3359 O.3 1 UNK 0.0000 17 C17 3.5848 -1.8842 3.5528 C.2 1 UNK 0.0000 18 O18 3.4979 -1.5053 2.3875 O.2 1 UNK 0.0000 19 C19 2.1555 -3.2543 6.7191 C.3 1 UNK 0.0000 20 N20 2.6045 -4.6418 6.6241 N.3 1 UNK 0.0000 21 C21 3.5465 -5.0540 7.6610 C.3 1 UNK 0.0000 22 C22 3.9422 -6.5238 7.4817 C.3 1 UNK 0.0000 23 O23 4.8311 -6.8855 8.5117 O.3 1 UNK 0.0000 24 C24 0.6521 -3.2127 6.4395 C.ar 1 UNK 0.0000 25 C25 -0.2144 -3.7672 7.4136 C.ar 1 UNK 0.0000 26 C26 -1.5927 -3.7696 7.1578 C.ar 1 UNK 0.0000 27 O27 -2.5984 -4.2518 7.9309 O.3 1 UNK 0.0000 28 C28 -3.7821 -4.0134 7.2122 C.3 1 UNK 0.0000 29 O29 -3.4632 -3.3830 5.9986 O.3 1 UNK 0.0000 30 C30 -2.1137 -3.2473 5.9955 C.ar 1 UNK 0.0000 31 C31 -1.2913 -2.6872 5.0081 C.ar 1 UNK 0.0000 32 C32 0.1081 -2.6698 5.2273 C.ar 1 UNK 0.0000 33 H33 0.6675 -2.4879 3.1977 H 1 UNK 0.0000 34 H34 2.4969 -3.5826 4.1195 H 1 UNK 0.0000 35 H35 2.2935 -2.8887 7.7388 H 1 UNK 0.0000 36 H36 0.3022 2.0100 -0.6129 H 1 UNK 0.0000 37 H37 -0.3734 0.6135 0.2154 H 1 UNK 0.0000 38 H38 1.3900 0.8443 0.1317 H 1 UNK 0.0000 39 H39 0.7828 -0.5716 1.8964 H 1 UNK 0.0000 40 H40 -0.0407 1.2632 7.7577 H 1 UNK 0.0000 41 H41 0.7040 2.7958 8.1991 H 1 UNK 0.0000 42 H42 1.7059 1.5194 7.5194 H 1 UNK 0.0000 43 H43 0.2168 3.7683 2.7232 H 1 UNK 0.0000 44 H44 4.9883 -1.8989 6.4060 H 1 UNK 0.0000 45 H45 4.7950 -3.4697 5.6014 H 1 UNK 0.0000 46 H46 1.7871 -5.2484 6.6340 H 1 UNK 0.0000 47 H47 3.0944 -4.9272 8.6467 H 1 UNK 0.0000 48 H48 4.4361 -4.4239 7.6447 H 1 UNK 0.0000 49 H49 3.0649 -7.1704 7.5309 H 1 UNK 0.0000 50 H50 4.4180 -6.6898 6.5137 H 1 UNK 0.0000 51 H51 5.6617 -6.4573 8.3664 H 1 UNK 0.0000 52 H52 0.1706 -4.1889 8.3303 H 1 UNK 0.0000 53 H53 -4.2875 -4.9590 7.0110 H 1 UNK 0.0000 54 H54 -4.4418 -3.3693 7.7949 H 1 UNK 0.0000 55 H55 0.7628 -0.2031 6.1643 H 1 UNK 0.0000 56 H56 -1.7240 -2.2800 4.1061 H 1 UNK 0.0000 57 H57 2.7266 -1.3070 6.0664 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 55 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 40 1 18 9 41 1 19 9 42 1 20 10 11 1 21 11 43 1 22 12 33 1 23 12 32 1 24 12 13 1 25 13 34 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 57 1 31 15 16 1 32 15 44 1 33 15 45 1 34 16 17 1 35 17 18 2 36 19 35 1 37 19 20 1 38 19 24 1 39 20 21 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 23 1 45 22 49 1 46 22 50 1 47 23 51 1 48 24 32 ar 49 24 25 ar 50 25 26 ar 51 25 52 1 52 26 30 ar 53 26 27 1 54 27 28 1 55 28 29 1 56 28 53 1 57 28 54 1 58 29 30 1 59 30 31 ar 60 31 32 ar 61 31 56 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT